1.
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著書
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Handbook of Computational Chemistry Research (共著) 2009
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2.
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著書
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第5版 実験化学講座 12巻 計算化学 (共著) 2004/03
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3.
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論文
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Dynamic Effects of the Bridged Structure on the Quantum Yield of the Cis->Trans Photoisomerization of Azobenzene (単著) 2022
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4.
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論文
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Density Functional Study of sigma Bond Cleavage in P-P Multiple Bond of Phosphinophosphinidene (共著) 2021
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5.
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論文
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Dynamic Effects on the Product Distribution of the Photoreaction of s-cis-1,3-Butadiene: A Nonadiabatic Molecular Dynamics Study (単著) 2021
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6.
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論文
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QM- and ONIOM-Molecular Dynamics Studies of the SN2 Reaction. How Does the Rare Event Take Place? (単著) 2020
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7.
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論文
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Highly active, homogeneous catalysis by polyoxometalate-assisted N-heterocyclic carbene gold(I) complexes for hydration of diphenylacetylene (共著) 2019
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8.
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論文
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分子動力学法によるSN2 反応の理論研究 ー化学反応はいかにして起こるかー (単著) 2019
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9.
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論文
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B≡B Triple Bond of Newly Synthesized Diboryne Can Take a Different Mechanism for the σ Bond Activation of Polar and Nonpolar Molecules. A Quantum Mechanical Study (共著) 2018
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10.
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論文
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Polyoxometalate-Assisted, One-Pot Synthesis of A Pentakis{(triphenylphosphane)gold}ammonium(2+) Cation Containing Regular Trigonal Bipyramidal Geometries of Five Bonds to Nitrogen (共著) 2018
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11.
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論文
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An Insight into the Driving Force of the σ Bond Cleavage on the Ge=O Bond of Germanone by the Combination of the Quantum Mechanical and Molecular Dynamics Methods (単著) 2017
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12.
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論文
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Theoretical Study of the Heterolytic σ Bond Cleavage on the Ge=O Bond of Germanone. An Insight into the Driving Force from both Electronic and Dynamical Aspects. (共著) 2017
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13.
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論文
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分子のエネルギーの揺らぎに関する一つの考察 (単著) 2017
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14.
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論文
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Quantum Mechanical and Molecular Dynamics Studies of the Reaction Mechanism of the Nucleophilic Substitution at the Si Atom (共著) 2016
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15.
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論文
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Computational Study of the Effects of the Steric Hindrance on the Amide Bond Cleavage (共著) 2014
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16.
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論文
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Computational Study on the Mechanism of the Electron-Transfer Induced Repair of the (6-4) T-T Photoproduct of DNA by Photolyase: Possibility of a Radical Cation Pathway (共著) 2014
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17.
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論文
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Computational Study of the Binding Mechanism of Complement C3b with Antigen (共著) 2013
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18.
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論文
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ONIOM Study of the Mechanism of Olefin Hydrogenation by the Wilkinson’s Catalyst: Reaction Paths and Energy Surfaces of Trans and Cis Form (共著) 2013
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19.
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論文
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Dynamical Behavior of the H2 Molecule of the PtH(H2)[P(t-Bu)3]2+ Complex. A Theory of Chemical Reactivity (単著) 2009
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20.
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論文
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ONIOM Study on the Mechanism of the Enzymatic Hydrolysis of Biodegradable Plastics (共著) 2009
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21.
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論文
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An Insight into the Environmental Effects of the Pocket of the Active Site of the Enzyme. Ab initio ONIOM-Molecular Dynamics (MD) Study on Cytosine Deaminase (共著) 2008
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22.
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論文
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Application of the ONIOM-Molecular Dynamics Method to the Organometallic Reaction Cis-(H)2Pt(PR3)2  H2 + Pt(PR3)2 (R = H, Me, Ph, and t-Bu). An Insight into the Dynamical Environmental Effects., (単著) 2008
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23.
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論文
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Theoretical Insight into the Interaction of Fatty Acids Involved in Royal Jelly with the Human Estrogen Receptor  (共著) 2008
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24.
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論文
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Ab Initio ONIOM-Molecular Dynamics (MD) Study on the Deamination Reaction by Cytidine Deaminase, (共著) 2007
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25.
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論文
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The ONIOM molecular dynamics method for biochemical applications: cytidine deaminase. (共著) 2007
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26.
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論文
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A Quantum Chemical Study of the Catalysis for Cytidine Deaminase: Contribution of the extra water molecule (共著) 2006
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27.
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論文
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Quantum Chemical Study of the Interaction of the Short-Chain Poly(oxyethylene)s CH3(OCH2CH2)mOCH3 (C1EmC1; m=1 and 2) with a Water Molecule in the Gas Phase and the Solutions (共著) 2006
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28.
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論文
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Ruthenium-Catalyzed Addition of Alkynes to Alkynylstannanes with Migration of the Stannyl Group (共著) 2006
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29.
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論文
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Density Functional Study of the Electronic Structure of the New Type of Ion Clusters X(O2)2 and X(NO)2 (X=H-, H+, Li+, Na+, K+, Be2+, Mg2+, Ca2+) with the Cyclic Form (単著) 2004
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30.
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論文
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A Proposal of the Source and the Evolution of the Bubble in the Glass Melts. Molecular Orbital and Molecular Dynamics Studies (共著) 2003
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31.
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論文
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Density Functional Study of the Interaction of H2, N2, O2, CO, and NO Diatomic Molecules with H-, Li-, and F- Anions. Prediction of a New Type of Anion Cluster. (共著) 2003
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32.
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論文
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Density Functional Study on the Carbostannylation of Aryne by the Palladium(0)-Iminophosphine Catalyst. Does the Apical Site Really Contribute to the Catalytic Reaction? (単著) 2003
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33.
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論文
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Density Functional Study on the Mechanism of the Oxidative Addition of the Highly Polarized Sn-C -Bond to the (LH3)(L’H3)Pd and (LH2C2H4LH2)Pd (L, L’=N, P, As, Sb) Complexes (単著) 2003
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34.
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論文
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Density functional study of the binding of the cyclen-coordinated M(II) (M = Zn, Cu, Ni) complexes to the DNA base.Why is Zn better to bind? (共著) 2002
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35.
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論文
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Density Functional Study of the π Bond Activation at the Pd=Sn Bond of the (H2PC2H4PH2)Pd=SnH2 Complex. Why Do the (H2PC2H4PH2)Pd and SnH2 Counterparts Mutually Rotate? (共著) 2002
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36.
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論文
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Density Functional Study of the σ and π Bond Activation at the Pd=X (X=Sn, Si, C) Bonds of the (H2PC2H4PH2)Pd=XH2 Complexes. Is the Bond Cleavage Homolytic or Heterolytic? (共著) 2002
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37.
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論文
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Density Functional Study on the Mechanism of the C-X (X=Sn, Ge, Si, C, H) σ bonds Oxidative Addition of HCCR (R=SnH3, GeH3, SiH3, CH3, H) to the (PH3)2M (M=Ni, Pd, Pt) Complexes. Does the Substrate Approach the Metal in a Parallel or Perpendicular Manner? (共著) 2002
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38.
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論文
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Importance of the Apical Site of the (H2PC2H4PH2)Pd Complex on the Elementary Reactions. A Density Functional Study (共著) 2002
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39.
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論文
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Ab Initio MO Study of the Structures of N2, NO and CO Molecules Coordinated to the Pdn (n = 1, 2, 5, 25) Clusters as a Model of Pd(110) Surface (共著) 2001
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40.
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論文
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Density Functional Study of the Mechanism of CC, O-H and N-H Bond Activation at the Pd=X (X=Sn, Si, C) Bonds of the (PH3)2Pd=XH2 Complexes (単著) 2001
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41.
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論文
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Density Functional Study on Regioselective Hydrolysis of a Tryptophan-Containing Peptide Promoted by Palladium(II) Complexes (共著) 2001
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42.
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論文
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Density Functional Study on the Hydrido Migration to CO2 and CS2 of the (η5-C5H4(CH2)3NH3+)MH(H2PC2H4PH2) (M=Fe, Ru and Os) Complexes Promoted by the Protonated Amine Arm. Which Path Does the Reaction Take, Abstraction or Insertion? (共著) 2001
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43.
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論文
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Predominant 1,2-Insertion of Styrene in the Pd-Catalyzed Alternating Copolymerization with Carbon Monoxide (共著) 2001
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44.
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論文
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Promotion Effect of the Protonated Amine Arm of a Ruthenium Complex on Hydrido Migration to CO2: A Density Functional Study (単著) 2001
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45.
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論文
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Density Functional Study on Highly Ortho-Selective Addition of an Aromatic CH Bond to Olefins Catalyzed by a Ru(H)2(CO)(PR3)3 Complex (共著) 2000
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46.
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論文
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Mechanistic Aspects of Stannole Formation Catalyzed by the Phosphine-Coordinated Transition-Metal Complexes M(PR3)2: An ab Initio MO Study (共著) 2000
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47.
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論文
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Synthesis and Strutures of Polysilacage Compounds containing a Silicon-Silicon Inter-Element Linkage (共著) 2000
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48.
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論文
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Density Functional Study on Activation of Ortho-CH Bond in Aromatic Ketone by Ru Complex. Role of Unusual Five-Coordinated d6 Metallacycle Intermediate with Agostic Interaction (共著) 1998
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49.
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論文
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Ab Initio MO Study of the Full Cycle of Olefin Hydroformylation Catalyzed by a Rhodium Complex, RhH(CO)2(PH3)2 (共著) 1997
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50.
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論文
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Mechanistic Aspects of the Alternating Copolymerization of Propylene with Carbon Monoxide Catalyzed by Pd(II) Complexes of Unsymmetrical Phosphine-phosphite Ligands (共著) 1997
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51.
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論文
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Theoretical Studies of Ethylene Polymerization Reactions Catalyzed by Zirconium and Titanium Chelating Alkoxide Complexes (共著) 1997
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52.
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論文
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Application of the New Integrated MO + MM"(IMOMM) Method to the Organometallic Reaction Pt(PR3)2 + H2 (R=H, Me, t-Bu, and Ph) (共著) 1996
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53.
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論文
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A Test of the New Integrated MO + MM"(IMOMM) Method for the Conformational Energy of Ethane and n-Butane (共著) 1996
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54.
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論文
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ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels-Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition (共著) 1996
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55.
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論文
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Theoretical Study of Pd(II)- and Ni(II)-Catalyzed Alternating Copolymerization of Carbon Monoxide with Ethylene (共著) 1996
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56.
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論文
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Ab Initio Molecular Orbital Studies of Elementary Reactions and Homogeneous Catalytic Cycles with Organometallic Compounds (共著) 1995
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57.
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論文
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Catalysis of Phosphine-Coordinated Rhodium(I) Complexes for 2-Propanol Dehydrogenation (共著) 1994
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58.
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論文
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Electronic Spectra of RMn(CO)3(α-diimine) (R=H, CH3): a CASSCF/CCI Comparative Study of the Lowest Singlet Excited States (共著) 1994
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59.
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論文
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Photosubstitution of d6 Metal Carbonyls M(CO)5L Revisited: a Theoretical Study (共著) 1994
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60.
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論文
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Thermo- and Photocatalytic Dehydrogenation of 2-Propanol with [RuL(SnCl3)5]4- (L=Cl- and SnCl3-) Complexes (共著) 1993
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61.
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論文
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2-プロパノール脱水素錯体触媒の機構解析に関する研究 (単著) 1991/03
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62.
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論文
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EHMO Investigation of Trans Effects in Dihydrogen Evolution Reaction of Trans- [Ir(H)L(SnCl3)4]3- (L=Cl- and SnCl3-) with Hydrochloric Acid (共著) 1991
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63.
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論文
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Mechanism of 2-Propanol Dehydrogenation Catalyzed by Tin(II)-Coordinated Iridium(III) Complexes (共著) 1991
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64.
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論文
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Photocatalysis of Tin(II)-Coordinated Iridium(III) Complexes for Energy Storing with Quantum Yield Higher than Unity in 2-Propanol Dehydrogenation (共著) 1991
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65.
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その他
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Application of the ONIOM-molecular dynamics method to the chemical reactions. A new theory of chemical reactivity (単著) 2009/07
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66.
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その他
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ONIOM Method: Concept and Application (単著) 2003/12
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67.
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その他
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ONIOMの概念と応用 (単著) 2002/12
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68.
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その他
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福井謙一記念研究センターのナノシミュレーション研究 (共著) 2002/05
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69.
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その他
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均一触媒反応; 遷移金属均一触媒解析手法・テクニックと応用事例 (単著) 2001/10
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70.
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その他
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ONIOM法の基礎から応用まで (単著) 1999/09
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71.
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その他
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大きな分子を精度よく計算できるONIOM法 (単著) 1999
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72.
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その他
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大規模分子計算プログラムONIOM (単著) 1999
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73.
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その他
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分子軌道法計算による巨大系研究への新しい展開をさぐる:ONIOM法とMOZYMEの平易な解説 (単著) 1998/10
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74.
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その他
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金属錯体反応の機構解析 (単著) 1998/07
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5件表示
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全件表示(74件)
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